. Author manuscript; available in PMC: 2010 Jan 1.

Published in final edited form as: Cryst Growth Des. 2009;9(1):432–441. doi: 10.1021/cg8006712

Table 2.

Hydrogen-bond geometries for 1a–1b, 2a–2c, 3a, and 3c.

Structure	D-H⋯A	d(D-H)/Å	d(H⋯A)/Å	d(D⋯A)/Å	<(DHA)/°
1a^a	O(31)-H(31)⋯N(11)	0.98(2)	1.59(3)	2.5607(19)	168(2)
	N(12)-H(12A)⋯O(32)	0.84(2)	2.21(2)	3.035(2)	168(2)
	N(12)-H(12B)⋯N(21)#1	0.83(2)	2.12(2)	2.951(2)	177(2)
1b^b	O(31)-H(31)··N(11)	0.84	1.77	2.589(7)	165.0
	N(12)-H(12A)··O(32)	0.88	2.06	2.924(8)	168.6
	N(12)-H(12B)⋯O(32)#1	0.88	2.05	2.855(8)	150.9
2a	N(11)-H(12A)⋯O(32)	0.88	1.95	2.818(4)	167.9
	O(31)-H(31)⋯N(11)	0.84	1.84	2.675(3)	172.6
2b^c	N(11)-H(11)⋯O(31)	0.85(6)	1.81(6)	2.646(5)	167(5)
	N(12)-H(12A)⋯O(32)	0.88	1.94	2.801(5)	164.7
	N(12)-H(12B)⋯O(32)#1	0.88	2.07	2.808(5)	141.4
2c^d	N(11)-H(11)⋯O(31)	0.82(2)	1.83(2)	2.6430(19)	173(2)
	N(12)-H(12A)⋯O(32)	0.84(2)	1.99(2)	2.823(2)	172(2)
	N(12)-H(12B)⋯O(32)#1	0.89(2)	2.07(2)	2.812(2)	140(2)
3a^e	O(31)-H(31)⋯N(11)	0.97(9)	1.71(9)	2.643(8)	162(7)
	N(12)-H(12A)⋯O(32)	0.86	2.14	2.987(8)	169.3
	N(12)-H(12B)⋯N(13)#1	0.86	2.28	3.108(8)	160.3
3c^f	N(11)-H(11)⋯O(31)	0.94(3)	1.68(3)	2.605(2)	169(2)
	N(12)-H(12A)⋯O(32)	0.93(3)	1.90(3)	2.832(2)	173(2)
	N(12)-H(12B)⋯N(13)#1	0.74(3)	2.34(3)	3.073(2)	170(3)

#1 −x,−y+2,−z+1

#1 −x+2,−y+1,−z+2

#1 −x+1,−y+1,−z+1

#1 −x+1,−y+2,−z+2

#1 −x,−y+1,−z

#1 −x+1,−y,−z+1